NP-MRD: Showing NP-Card for 3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+ (NP0037943)

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Record Information

Version

2.0

Created at

2021-06-20 20:45:16 UTC

Updated at

2021-06-30 00:10:26 UTC

NP-MRD ID

NP0037943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+

Provided By

JEOL Database JEOL Logo

Description

3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+ is found in Prangos uloptera. 3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+ was first documented in 2008 (Razavi, S. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122453D          

 76 80  0  0  0  0            999 V2000
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   -1.8818   -0.5496    1.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1397   -1.8616    2.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3453   -1.1940    1.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.3720   -0.6676    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.5496    1.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 37  1  0
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 41 40  2  0
 40 38  1  0
 38 37  1  0
 42 36  2  0
 19  7  1  0
  7  6  1  0
  6  5  1  0
 19 20  1  0
 42 29  1  0
 36 35  1  0
 35 34  2  0
 30 29  2  0
 13 17  1  0
 38 39  2  0
 29 28  1  0
 34 30  1  0
 17 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 17 18  1  0
 28 27  1  0
 10  9  1  0
 27 25  1  0
 21 22  1  0
 25 26  1  0
 13 15  1  0
 25  2  1  0
 23 24  1  0
  2  1  1  0
 15 16  1  0
  2  3  1  0
  2  4  1  6
  7  8  1  0
  5 49  1  1
 19 62  1  6
 20 63  1  0
 21 64  1  1
 22 65  1  0
 23 66  1  6
 24 67  1  0
  8 51  1  0
  8 52  1  0
  7 50  1  1
 17 60  1  1
 10 53  1  6
 12 54  1  0
 12 55  1  0
 14 56  1  0
 18 61  1  0
 15 57  1  0
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 16 59  1  0
 41 76  1  0
 40 75  1  0
 35 74  1  0
 31 72  1  0
 32 73  1  0
 27 70  1  0
 27 71  1  0
 25 68  1  6
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  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
M  END


  Mrv1652306202122453D          

 76 80  0  0  0  0            999 V2000
   -3.3720   -0.6676    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.5496    1.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2327    0.4800    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -1.9072    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.1572    2.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9485   -1.6745    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.8616    2.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3453   -1.1940    1.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0710    0.2002    1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    0.5066    0.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1105    0.7595   -0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    2.1695   -0.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1198    2.8504    0.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6015    3.0384    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    4.2243   -0.3604 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7762    4.8268    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.7998    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2922    1.8250   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -3.3611    2.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5202   -3.5729    3.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -4.0159    3.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3620   -5.4365    3.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -3.6857    2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2365   -4.2225    3.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.1521    0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2281   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.2579   -0.3563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6820    1.3239   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    1.7119   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    0.7449   -3.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.6509   -3.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.0031   -4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0799   -5.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    1.1440   -4.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    2.4473   -4.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    3.3862   -3.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    4.7173   -3.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    5.7501   -3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    6.9067   -3.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    5.3992   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    4.1497   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    3.0608   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.2974    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.1086    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.3389    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.5773    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    0.1956    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.4727    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -1.6978    3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.3487    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -1.2590    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -1.6907    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -0.3202   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.2880   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    2.5116   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    2.1542    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    4.8911   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    4.1816   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    4.7255    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    1.9138    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.0724   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -3.8514    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152   -4.5306    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -3.6954    4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -5.8097    3.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -4.1805    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -3.8992    2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -0.9009   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -1.0473    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    1.5145    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    2.0154   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -1.3130   -3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -1.9330   -5.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    2.7131   -5.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    6.2222   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    3.9304   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  9  1  0  0  0  0
  5 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 19  1  0  0  0  0
 36 37  1  0  0  0  0
 42 41  1  0  0  0  0
 41 40  2  0  0  0  0
 40 38  1  0  0  0  0
 38 37  1  0  0  0  0
 42 36  2  0  0  0  0
 19  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
 42 29  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  2  0  0  0  0
 30 29  2  0  0  0  0
 13 17  1  0  0  0  0
 38 39  2  0  0  0  0
 29 28  1  0  0  0  0
 34 30  1  0  0  0  0
 17 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 18  1  0  0  0  0
 28 27  1  0  0  0  0
 10  9  1  0  0  0  0
 27 25  1  0  0  0  0
 21 22  1  0  0  0  0
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 25  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  7  8  1  0  0  0  0
  5 49  1  1  0  0  0
 19 62  1  6  0  0  0
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  7 50  1  1  0  0  0
 17 60  1  1  0  0  0
 10 53  1  6  0  0  0
 12 54  1  0  0  0  0
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 18 61  1  0  0  0  0
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 16 59  1  0  0  0  0
 41 76  1  0  0  0  0
 40 75  1  0  0  0  0
 35 74  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 25 68  1  6  0  0  0
 26 69  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])OC3=C4C([H])=C([H])OC4=C([H])C4=C3C([H])=C([H])C(=O)O4)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O15/c1-26(2,17(29)9-37-22-12-3-4-18(30)40-15(12)7-14-13(22)5-6-36-14)42-24-21(33)20(32)19(31)16(41-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,16-17,19-21,23-25,28-29,31-35H,8-11H2,1-2H3/t16-,17-,19-,20+,21-,23+,24+,25-,27+/m1/s1

> <INCHI_KEY>
WHICJDPSYBJDEN-UIPXNTIUSA-N

> <FORMULA>
C27H34O15

> <MOLECULAR_WEIGHT>
598.554

> <EXACT_MASS>
598.189770395

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.796598760652735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-1.8858082163333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.27975772543852

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.691812612072285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8357694276360195

> <JCHEM_POLAR_SURFACE_AREA>
227.19999999999996

> <JCHEM_REFRACTIVITY>
137.2482

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.3720   -0.6676    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.5496    1.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2327    0.4800    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -1.9072    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.1572    2.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9485   -1.6745    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.8616    2.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3453   -1.1940    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.2002    1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    0.5066    0.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1105    0.7595   -0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    2.1695   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    2.8504    0.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6015    3.0384    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    4.2243   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    4.8268    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.7998    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2922    1.8250   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -3.3611    2.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5202   -3.5729    3.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3620   -5.4365    3.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -3.6857    2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2365   -4.2225    3.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.1521    0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2281   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.2579   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.3239   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    1.7119   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    0.7449   -3.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.6509   -3.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.0031   -4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0799   -5.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3384    2.4473   -4.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    3.3862   -3.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    4.7173   -3.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    5.7501   -3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    6.9067   -3.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    5.3992   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    4.1497   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    3.0608   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.2974    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.1086    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.3389    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.5773    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    0.1956    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.4727    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -1.6978    3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.3487    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -1.2590    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -1.6907    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -0.3202   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.2880   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    2.5116   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    2.1542    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    4.8911   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    4.1816   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    4.7255    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    1.9138    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.0724   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -3.8514    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152   -4.5306    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -3.6954    4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -5.8097    3.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -4.1805    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -3.8992    2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -0.9009   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -1.0473    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    1.5145    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    2.0154   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -1.3130   -3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -1.9330   -5.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    2.7131   -5.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    6.2222   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    3.9304   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  8  9  1  0
  5 23  1  0
 23 21  1  0
 21 19  1  0
 36 37  1  0
 42 41  1  0
 41 40  2  0
 40 38  1  0
 38 37  1  0
 42 36  2  0
 19  7  1  0
  7  6  1  0
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 30 29  2  0
 13 17  1  0
 38 39  2  0
 29 28  1  0
 34 30  1  0
 17 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 30 31  1  0
 31 32  2  0
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 33 34  1  0
 17 18  1  0
 28 27  1  0
 10  9  1  0
 27 25  1  0
 21 22  1  0
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 13 15  1  0
 25  2  1  0
 23 24  1  0
  2  1  1  0
 15 16  1  0
  2  3  1  0
  2  4  1  6
  7  8  1  0
  5 49  1  1
 19 62  1  6
 20 63  1  0
 21 64  1  1
 22 65  1  0
 23 66  1  6
 24 67  1  0
  8 51  1  0
  8 52  1  0
  7 50  1  1
 17 60  1  1
 10 53  1  6
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 18 61  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
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 31 72  1  0
 32 73  1  0
 27 70  1  0
 27 71  1  0
 25 68  1  6
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  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.372  -0.668   1.870  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.882  -0.550   1.505  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.233   0.480   2.446  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.386  -1.907   1.622  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.208  -2.157   2.388  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.949  -1.675   1.702  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.140  -1.862   2.502  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.345  -1.194   1.820  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.071   0.200   1.626  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.841   0.507   0.249  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.111   0.760  -0.379  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.190   2.170  -0.676  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.120   2.850   0.167  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.602   3.038   1.521  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.713   4.224  -0.360  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.776   4.827   0.541  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.018   1.800   0.150  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.292   1.825  -1.080  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.394  -3.361   2.723  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.520  -3.573   3.575  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.161  -4.016   3.352  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.362  -5.436   3.403  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.099  -3.686   2.555  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.236  -4.223   3.247  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.724  -0.152   0.003  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.327  -0.228  -0.355  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.233   1.258  -0.356  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.682   1.324  -1.726  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.692   1.712  -2.599  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.118   0.745  -3.454  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.284  -0.651  -3.673  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.391  -1.003  -4.657  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.317   0.080  -5.068  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.126   1.144  -4.343  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.338   2.447  -4.466  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.282   3.386  -3.638  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.181   4.717  -3.768  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.347   5.750  -3.009  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.046   6.907  -3.109  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.441   5.399  -2.091  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.897   4.150  -1.962  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.295   3.061  -2.728  0.00  0.00           C+0
HETATM   43  H   UNK     0      -3.886   0.297   1.871  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.487  -1.109   2.868  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.893  -1.339   1.178  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.159   0.577   2.269  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.363   0.196   3.496  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.679   1.473   2.328  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.311  -1.698   3.377  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.987  -1.349   3.462  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.225  -1.259   2.468  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.593  -1.691   0.874  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.348  -0.320  -0.274  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.012   2.288  -1.750  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.201   2.512  -0.437  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.866   2.154   1.852  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.581   4.891  -0.408  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.262   4.182  -1.356  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.187   4.726   1.422  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.317   1.914   0.982  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.660   1.072  -1.038  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.614  -3.851   1.766  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.515  -4.531   3.780  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.052  -3.695   4.395  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.497  -5.810   3.671  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.065  -4.181   1.577  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.018  -3.899   2.756  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.227  -0.901  -0.621  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.007  -1.047   0.071  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.117   1.515   0.233  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.469   2.015  -0.143  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.973  -1.313  -3.170  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.149  -1.933  -5.153  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.119   2.713  -5.166  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.862   6.222  -1.527  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.719   3.930  -1.292  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2   25    1    3    4                                             
CONECT    3    2   46   47   48                                             
CONECT    4    5    2                                                       
CONECT    5    4   23    6   49                                             
CONECT    6    7    5                                                       
CONECT    7   19    6    8   50                                             
CONECT    8    9    7   51   52                                             
CONECT    9    8   10                                                       
CONECT   10   17   11    9   53                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   54   55                                             
CONECT   13   17   12   14   15                                             
CONECT   14   13   56                                                       
CONECT   15   13   16   57   58                                             
CONECT   16   15   59                                                       
CONECT   17   13   10   18   60                                             
CONECT   18   17   61                                                       
CONECT   19   21    7   20   62                                             
CONECT   20   19   63                                                       
CONECT   21   23   19   22   64                                             
CONECT   22   21   65                                                       
CONECT   23    5   21   24   66                                             
CONECT   24   23   67                                                       
CONECT   25   27   26    2   68                                             
CONECT   26   25   69                                                       
CONECT   27   28   25   70   71                                             
CONECT   28   29   27                                                       
CONECT   29   42   30   28                                                  
CONECT   30   29   34   31                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   33   73                                                  
CONECT   33   32   34                                                       
CONECT   34   35   30   33                                                  
CONECT   35   36   34   74                                                  
CONECT   36   37   42   35                                                  
CONECT   37   36   38                                                       
CONECT   38   40   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41   38   75                                                  
CONECT   41   42   40   76                                                  
CONECT   42   41   36   29                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   35                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -3.3720   -0.6676    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.5496    1.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2327    0.4800    2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -1.9072    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.1572    2.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9485   -1.6745    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.8616    2.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3453   -1.1940    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.2002    1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    0.5066    0.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1105    0.7595   -0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    2.1695   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    2.8504    0.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6015    3.0384    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    4.2243   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    4.8268    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.7998    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2922    1.8250   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -3.3611    2.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5202   -3.5729    3.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -4.0159    3.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3620   -5.4365    3.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -3.6857    2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2365   -4.2225    3.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.1521    0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2281   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.2579   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.3239   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    1.7119   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    0.7449   -3.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.6509   -3.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.0031   -4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0799   -5.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    1.1440   -4.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    2.4473   -4.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    3.3862   -3.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    4.7173   -3.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    5.7501   -3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₁₅

Average Mass

598.5540 Da

Monoisotopic Mass

598.18977 Da

IUPAC Name

4-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])OC3=C4C([H])=C([H])OC4=C([H])C4=C3C([H])=C([H])C(=O)O4)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C27H34O15/c1-26(2,17(29)9-37-22-12-3-4-18(30)40-15(12)7-14-13(22)5-6-36-14)42-24-21(33)20(32)19(31)16(41-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,16-17,19-21,23-25,28-29,31-35H,8-11H2,1-2H3/t16-,17-,19-,20+,21-,23+,24+,25-,27+/m1/s1

InChI Key

WHICJDPSYBJDEN-UIPXNTIUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Prangos uloptera	JEOL database	Razavi, S. M., et al, Phytochem. Letts. 1, 159 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.57	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	227.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.25 m³·mol⁻¹	ChemAxon
Polarizability	56.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Razavi, S. M., et al. (2008). Razavi, S. M., et al, Phytochem. Letts. 1, 159 (2008). Phytochem..

Showing NP-Card for 3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+ (NP0037943)

MOL for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

3D MOL for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

3D SDF for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

3D-SDF for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

PDB for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

3D PDB for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

SMILES for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

INCHI for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

Structure for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)

3D Structure for NP0037943 (3''-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranosyl]-oxypeucedanin hy+)